A1ACD

1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

Created: 2024-01-10
Last modified:  2024-05-08

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count49
Aromatic Bond Count0
2D diagram of A1ACD
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Chemical Component Summary

Name1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
FormulaC11 H19 N2 O13 P3
Molecular Weight480.195
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC1OC(CC1O)N1C=C(C)C(=O)NC1=O
SMILESCACTVS3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILESCACTVS3.385 CC1=CN([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O
InChIInChI1.06 InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1
InChIKeyInChI1.06 AFUOLHFRDGMFSB-IWSPIJDZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1162299
PubChem 15667207
ChEMBL CHEMBL1162299